(5R)-3-methyl-6-[(4Z)-4-(4-methyl-5-oxopyrrol-2-ylidene)butyl]-1,6-diazaspiro[4.5]dec-3-en-2-one
PubChem CID: 122228061
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CCCCC2CCCCC23CCC(C)C3)C1 |
| Np Classifier Class | Piperidine alkaloids |
| Deep Smiles | O=CN/C=CCCCNCCCC[C@@]6NC=O)C=C5)C))))))))))))))/C=C5C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Azaspirodecane derivatives |
| Scaffold Graph Node Level | OC1CCC(CCCCN2CCCCC23CCC(O)N3)N1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 618.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5R)-3-methyl-6-[(4Z)-4-(4-methyl-5-oxopyrrol-2-ylidene)butyl]-1,6-diazaspiro[4.5]dec-3-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H25N3O2 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=CCCCN2CCCCC23C=CC(=O)N3)N1 |
| Inchi Key | YMXRBZVJOJYAFJ-CFQIGZHASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | pandamarine |
| Esol Class | Soluble |
| Functional Groups | C/C=C1/C=C(C)C(=O)N1, CC1=C[C@@](C)(N(C)C)NC1=O |
| Compound Name | (5R)-3-methyl-6-[(4Z)-4-(4-methyl-5-oxopyrrol-2-ylidene)butyl]-1,6-diazaspiro[4.5]dec-3-en-2-one |
| Exact Mass | 315.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 315.195 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 315.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H25N3O2/c1-13-11-15(19-16(13)22)7-3-5-9-21-10-6-4-8-18(21)12-14(2)17(23)20-18/h7,11-12H,3-6,8-10H2,1-2H3,(H,19,22)(H,20,23)/b15-7-/t18-/m1/s1 |
| Smiles | CC1=C/C(=C/CCCN2CCCC[C@]23C=C(C(=O)N3)C)/NC1=O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Pandanus Amaryllifolius (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Pandanus Odorifer (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Pandanus Tectorius (Plant) Rel Props:Reference:ISBN:9788185042145